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	hartrees
Energy at 0K	-271.046629
Energy at 298.15K	-271.059589
HF Energy	-270.105750
Nuclear repulsion energy	260.828546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	2995	32.35
2	A'	3145	2981	51.82
3	A'	3133	2969	27.81
4	A'	3082	2922	13.62
5	A'	3069	2909	26.30
6	A'	3018	2861	92.36
7	A'	1527	1448	3.56
8	A'	1512	1433	5.96
9	A'	1496	1418	6.43
10	A'	1447	1372	7.99
11	A'	1402	1329	1.44
12	A'	1354	1283	3.94
13	A'	1301	1233	4.94
14	A'	1199	1137	2.89
15	A'	1068	1012	9.39
16	A'	1038	984	9.28
17	A'	905	858	20.99
18	A'	879	833	4.79
19	A'	842	798	3.64
20	A'	566	537	3.65
21	A'	433	410	0.93
22	A'	411	390	4.75
23	A'	257	244	4.47
24	A"	3157	2993	39.28
25	A"	3139	2976	29.52
26	A"	3082	2921	32.28
27	A"	3014	2857	21.61
28	A"	1514	1435	0.26
29	A"	1487	1409	2.43
30	A"	1420	1346	6.65
31	A"	1400	1327	0.84
32	A"	1369	1298	0.30
33	A"	1320	1251	7.72
34	A"	1245	1180	37.45
35	A"	1209	1146	0.05
36	A"	1146	1086	63.21
37	A"	1083	1027	17.51
38	A"	997	945	2.76
39	A"	905	858	0.96
40	A"	824	782	0.73
41	A"	449	426	0.01
42	A"	249	236	0.36

Atom	x (Å)	y (Å)	z (Å)
O1	-0.684	-1.256	0.000
C2	0.652	1.312	0.000
H3	1.705	1.015	0.000
H4	0.615	2.403	0.000
C5	-0.022	0.733	1.247
C6	-0.022	0.733	-1.247
C7	-0.022	-0.792	-1.168
C8	-0.022	-0.792	1.168
H9	0.479	1.052	2.164
H10	0.479	1.052	-2.164
H11	-1.060	1.069	1.288
H12	-1.060	1.069	-1.288
H13	1.014	-1.160	-1.176
H14	1.014	-1.160	1.176
H15	-0.552	-1.232	-2.012
H16	-0.552	-1.232	2.012

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8943	3.2956	3.8827	2.4390	2.4390	1.4206	1.4206	3.3709	3.3709	2.6848	2.6848	2.0669	2.0669	2.0167	2.0167
C2	2.8943		1.0941	1.0918	1.5313	1.5313	2.4991	2.4991	2.1866	2.1866	2.1562	2.1562	2.7615	2.7615	3.4599	3.4599
H3	3.2956	1.0941		1.7646	2.1485	2.1485	2.7588	2.7588	2.4876	2.4876	3.0507	3.0507	2.5675	2.5675	3.7672	3.7672
H4	3.8827	1.0918	1.7646		2.1798	2.1798	3.4612	3.4612	2.5549	2.5549	2.4992	2.4992	3.7736	3.7736	4.3160	4.3160
C5	2.4390	1.5313	2.1485	2.1798		2.4946	2.8566	1.5269	1.0925	3.4629	1.0922	2.7607	3.2446	2.1591	3.8428	2.1744
C6	2.4390	1.5313	2.1485	2.1798	2.4946		1.5269	2.8566	3.4629	1.0925	2.7607	1.0922	2.1591	3.2446	2.1744	3.8428
C7	1.4206	2.4991	2.7588	3.4612	2.8566	1.5269		2.3366	3.8417	2.1550	3.2524	2.1347	1.0990	2.5888	1.0895	3.2543
C8	1.4206	2.4991	2.7588	3.4612	1.5269	2.8566	2.3366		2.1550	3.8417	2.1347	3.2524	2.5888	1.0990	3.2543	1.0895
H9	3.3709	2.1866	2.4876	2.5549	1.0925	3.4629	3.8417	2.1550		4.3285	1.7708	3.7802	4.0419	2.4818	4.8708	2.5110
H10	3.3709	2.1866	2.4876	2.5549	3.4629	1.0925	2.1550	3.8417	4.3285		3.7802	1.7708	2.4818	4.0419	2.5110	4.8708
H11	2.6848	2.1562	3.0507	2.4992	1.0922	2.7607	3.2524	2.1347	1.7708	3.7802		2.5770	3.9171	3.0470	4.0559	2.4656
H12	2.6848	2.1562	3.0507	2.4992	2.7607	1.0922	2.1347	3.2524	3.7802	1.7708	2.5770		3.0470	3.9171	2.4656	4.0559
H13	2.0669	2.7615	2.5675	3.7736	3.2446	2.1591	1.0990	2.5888	4.0419	2.4818	3.9171	3.0470		2.3514	1.7765	3.5523
H14	2.0669	2.7615	2.5675	3.7736	2.1591	3.2446	2.5888	1.0990	2.4818	4.0419	3.0470	3.9171	2.3514		3.5523	1.7765
H15	2.0167	3.4599	3.7672	4.3160	3.8428	2.1744	1.0895	3.2543	4.8708	2.5110	4.0559	2.4656	1.7765	3.5523		4.0245
H16	2.0167	3.4599	3.7672	4.3160	2.1744	3.8428	3.2543	1.0895	2.5110	4.8708	2.4656	4.0559	3.5523	1.7765	4.0245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.630	O1	C7	H13	109.571
O1	C7	H15	106.167	O1	C8	C5	111.630
O1	C8	H14	109.571	O1	C8	H16	106.167
C2	C5	C8	109.607	C2	C5	H9	111.808
C2	C5	H11	109.410	C2	C6	C7	109.607
C2	C6	H10	111.808	C2	C6	H12	109.410
H3	C2	H4	107.666	H3	C2	C5	108.703
H3	C2	C6	108.703	H4	C2	C5	111.303
H4	C2	C6	111.303	C5	C2	C6	109.086
C5	C8	H14	109.536	C5	C8	H16	111.314
C6	C7	H13	109.536	C6	C7	H15	111.314
C7	O1	C8	110.655	C7	C6	H10	109.599
C7	C6	H12	108.035	C8	C5	H9	109.599
C8	C5	H11	108.035	H9	C5	H11	108.297
H10	C6	H12	108.297	H13	C7	H15	108.526
H14	C8	H16	108.526

All results from a given calculation for C₅H₁₀O (2H-Pyran, tetrahydro-)

using model chemistry: MP2/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H10O (2H-Pyran, tetrahydro-)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for C₅H₁₀O (2H-Pyran, tetrahydro-)